ACCESSION: MSBNK-RIKEN-PR302364
RECORD_TITLE: Sakuranetin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Sakuranetin
CH$COMPOUND_CLASS: 7-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-AWEZNQCLSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.420833
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0914

PK$SPLASH: splash10-00kf-7900000000-25c272fd99a1547de3ec
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  65.03809 76.0 76
  67.01762 59.0 59
  68.02843 66.0 66
  68.99809 152.0 152
  69.03425 26.0 26
  77.03281 32.0 32
  77.03847 45.0 45
  79.00932 37.0 37
  79.01727 49.0 49
  79.05074 19.0 19
  81.031 15.0 15
  83.0472 23.0 23
  83.05293 12.0 12
  85.03192 15.0 15
  91.05369 1000.0 999
  91.12278 13.0 13
  91.34521 12.0 12
  92.05108 15.0 15
  92.0577 48.0 48
  92.06282 41.0 41
  92.99725 15.0 15
  95.0168 23.0 23
  95.0465 23.0 23
  95.05137 15.0 15
  96.02251 153.0 153
  99.04784 31.0 31
  100.04666 13.0 13
  101.01252 12.0 12
  101.03286 17.0 17
  107.01173 37.0 37
  107.03326 15.0 15
  107.04633 38.0 38
  108.01627 59.0 59
  109.03173 15.0 15
  110.02745 15.0 15
  111.00571 15.0 15
  111.03518 36.0 36
  111.04525 162.0 162
  112.05303 45.0 45
  115.05084 28.0 28
  115.05642 17.0 17
  118.03858 34.0 34
  118.06252 20.0 20
  118.74022 20.0 20
  119.03271 14.0 14
  119.04955 445.0 445
  120.05186 62.0 62
  120.06043 14.0 14
  123.04675 20.0 20
  123.79868 15.0 15
  124.01495 272.0 272
  130.42815 14.0 14
  131.05087 14.0 14
  133.99991 23.0 23
  134.9942 26.0 26
  137.0148 49.0 49
  139.03401 13.0 13
  141.06583 16.0 16
  147.04752 35.0 35
  150.01611 12.0 12
  151.03787 14.0 14
  151.99962 13.0 13
  152.05919 26.0 26
  153.01433 46.0 46
  153.06148 13.0 13
  153.06709 45.0 45
  163.05643 19.0 19
  164.05161 15.0 15
  165.07578 18.0 18
  167.01073 19.0 19
  167.03127 301.0 301
  167.04779 27.0 27
  168.03754 15.0 15
  168.92336 15.0 15
  169.065 14.0 14
  180.03258 17.0 17
  180.0529 21.0 21
//